2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine

C155H185ClF10N30O — CID 158128895

IUPAC2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine
SMILESCC1NCCN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)C1C.CCN(Cc1ccc(F)c(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C[C@@H]1CCCN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.Cc1cc(-c2cccc(CN3CCNC[C@@H]3C)c2)nc(NCCc2ccc(O)c(Cl)c2)n1
InChIInChI=1S/C27H32F3N5.C27H33F2N5.C26H32FN5.C25H30ClN5O.2C25H29F2N5/c1-2-35(18-21-4-3-9-31-16-21)17-20-5-6-25(30)24(14-20)26-8-11-33-27(34-26)32-10-7-19-12-22(28)15-23(29)13-19;1-2-34(19-22-6-4-10-30-17-22)18-21-5-3-7-23(13-21)26-9-12-32-27(33-26)31-11-8-20-14-24(28)16-25(29)15-20;1-2-32(19-24-10-5-13-28-24)18-21-7-3-8-22(16-21)25-12-15-30-26(31-25)29-14-11-20-6-4-9-23(27)17-20;1-17-12-23(21-5-3-4-20(13-21)16-31-11-10-27-15-18(31)2)30-25(29-17)28-9-8-19-6-7-24(32)22(26)14-19;1-17-15-32(18(2)14-30-17)16-20-4-3-5-21(10-20)24-7-9-29-25(31-24)28-8-6-19-11-22(26)13-23(27)12-19;1-17-18(2)32(11-10-28-17)16-20-4-3-5-21(12-20)24-7-9-30-25(31-24)29-8-6-19-13-22(26)15-23(27)14-19/h5-6,8,11-15,21,31H,2-4,7,9-10,16-18H2,1H3,(H,32,33,34);3,5,7,9,12-16,22,30H,2,4,6,8,10-11,17-19H2,1H3,(H,31,32,33);3-4,6-9,12,15-17,24,28H,2,5,10-11,13-14,18-19H2,1H3,(H,29,30,31);3-7,12-14,18,27,32H,8-11,15-16H2,1-2H3,(H,28,29,30);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31);3-5,7,9,12-15,17-18,28H,6,8,10-11,16H2,1-2H3,(H,29,30,31)/t21-;22-;24-;18-;17-,18-;/m00000./s1
InChIKeyFSNGODJUQXEZAX-WDQFAUOVSA-N
MW2709.83 g/mol
LogP27.22
Rot. Bonds51

About 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine

2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine (PubChem CID 158128895) has the molecular formula C155H185ClF10N30O and a molecular weight of 2709.83 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine
PubChem CID158128895
Molecular FormulaC155H185ClF10N30O
Molecular Weight2709.83 g/mol
Exact Mass2707.49
IUPAC Name2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine
SMILESCC1NCCN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)C1C.CCN(Cc1ccc(F)c(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C[C@@H]1CCCN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.Cc1cc(-c2cccc(CN3CCNC[C@@H]3C)c2)nc(NCCc2ccc(O)c(Cl)c2)n1
InChIInChI=1S/C27H32F3N5.C27H33F2N5.C26H32FN5.C25H30ClN5O.2C25H29F2N5/c1-2-35(18-21-4-3-9-31-16-21)17-20-5-6-25(30)24(14-20)26-8-11-33-27(34-26)32-10-7-19-12-22(28)15-23(29)13-19;1-2-34(19-22-6-4-10-30-17-22)18-21-5-3-7-23(13-21)26-9-12-32-27(33-26)31-11-8-20-14-24(28)16-25(29)15-20;1-2-32(19-24-10-5-13-28-24)18-21-7-3-8-22(16-21)25-12-15-30-26(31-25)29-14-11-20-6-4-9-23(27)17-20;1-17-12-23(21-5-3-4-20(13-21)16-31-11-10-27-15-18(31)2)30-25(29-17)28-9-8-19-6-7-24(32)22(26)14-19;1-17-15-32(18(2)14-30-17)16-20-4-3-5-21(10-20)24-7-9-29-25(31-24)28-8-6-19-11-22(26)13-23(27)12-19;1-17-18(2)32(11-10-28-17)16-20-4-3-5-21(12-20)24-7-9-30-25(31-24)29-8-6-19-13-22(26)15-23(27)14-19/h5-6,8,11-15,21,31H,2-4,7,9-10,16-18H2,1H3,(H,32,33,34);3,5,7,9,12-16,22,30H,2,4,6,8,10-11,17-19H2,1H3,(H,31,32,33);3-4,6-9,12,15-17,24,28H,2,5,10-11,13-14,18-19H2,1H3,(H,29,30,31);3-7,12-14,18,27,32H,8-11,15-16H2,1-2H3,(H,28,29,30);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31);3-5,7,9,12-15,17-18,28H,6,8,10-11,16H2,1-2H3,(H,29,30,31)/t21-;22-;24-;18-;17-,18-;/m00000./s1
InChIKeyFSNGODJUQXEZAX-WDQFAUOVSA-N
XLogP27.22
TPSA338.71 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002709.83
LogP ≤ 527.22
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine with MolForge

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Related Compounds

2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
2-Chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199646
2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199950
4-{2-[4-(3-{[(3-Amino-propyl)-ethyl-amino]-methyl}-phenyl)-5-fluoro-pyrimidin-2-ylamino]-ethyl}-2-chloro-phenol
CID 58603384
2-chloro-4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603426
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603480
2-Chloro-4-[2-[[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603768
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292563
3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292577
4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol
CID 139292626
4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292662
4-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-(2-ethyl-4-methylpiperazin-1-yl)methyl]-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine (CID 158128895) is 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine is CC1NCCN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)C1C.CCN(Cc1ccc(F)c(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cccc(F)c3)n2)c1)C[C@@H]1CCCN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(F)cc(F)c4)n3)c2)[C@@H](C)CN1.Cc1cc(-c2cccc(CN3CCNC[C@@H]3C)c2)nc(NCCc2ccc(O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine?
The InChIKey is FSNGODJUQXEZAX-WDQFAUOVSA-N. The full InChI is InChI=1S/C27H32F3N5.C27H33F2N5.C26H32FN5.C25H30ClN5O.2C25H29F2N5/c1-2-35(18-21-4-3-9-31-16-21)17-20-5-6-25(30)24(14-20)26-8-11-33-27(34-26)32-10-7-19-12-22(28)15-23(29)13-19;1-2-34(19-22-6-4-10-30-17-22)18-21-5-3-7-23(13-21)26-9-12-32-27(33-26)31-11-8-20-14-24(28)16-25(29)15-20;1-2-32(19-24-10-5-13-28-24)18-21-7-3-8-22(16-21)25-12-15-30-26(31-25)29-14-11-20-6-4-9-23(27)17-20;1-17-12-23(21-5-3-4-20(13-21)16-31-11-10-27-15-18(31)2)30-25(29-17)28-9-8-19-6-7-24(32)22(26)14-19;1-17-15-32(18(2)14-30-17)16-20-4-3-5-21(10-20)24-7-9-29-25(31-24)28-8-6-19-11-22(26)13-23(27)12-19;1-17-18(2)32(11-10-28-17)16-20-4-3-5-21(12-20)24-7-9-30-25(31-24)29-8-6-19-13-22(26)15-23(27)14-19/h5-6,8,11-15,21,31H,2-4,7,9-10,16-18H2,1H3,(H,32,33,34);3,5,7,9,12-16,22,30H,2,4,6,8,10-11,17-19H2,1H3,(H,31,32,33);3-4,6-9,12,15-17,24,28H,2,5,10-11,13-14,18-19H2,1H3,(H,29,30,31);3-7,12-14,18,27,32H,8-11,15-16H2,1-2H3,(H,28,29,30);3-5,7,9-13,17-18,30H,6,8,14-16H2,1-2H3,(H,28,29,31);3-5,7,9,12-15,17-18,28H,6,8,10-11,16H2,1-2H3,(H,29,30,31)/t21-;22-;24-;18-;17-,18-;/m00000./s1.
What are the key properties of 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine?
2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine has a molecular weight of 2709.83 g/mol, XLogP of 27.22, 51 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[4-methyl-6-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]-N-[2-(3-fluorophenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 158128895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).